ChemSpider 2D Image | N-(2-Furylmethyl)-2-[(4-hydroxyquinazolin-2-yl)sulfanyl]acetamide | C15H13N3O3S

N-(2-Furylmethyl)-2-[(4-hydroxyquinazolin-2-yl)sulfanyl]acetamide

  • Molecular FormulaC15H13N3O3S
  • Average mass315.347 Da
  • Monoisotopic mass315.067749 Da
  • ChemSpider ID613997

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Acetamide, 2-[(1,4-dihydro-4-oxo-2-quinazolinyl)thio]-N-(2-furanylmethyl)- [ACD/Index Name]
Acetamide, 2-[(3,4-dihydro-4-oxo-2-quinazolinyl)thio]-N-(2-furanylmethyl)-
acetamide, N-(2-furanylmethyl)-2-[(4-hydroxy-2-quinazolinyl)thio]-
N-(2-Furylmethyl)-2-[(4-hydroxyquinazolin-2-yl)sulfanyl]acetamide
N-(2-Furylmethyl)-2-[(4-oxo-1,4-dihydro-2-chinazolinyl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-[(4-oxo-1,4-dihydro-2-quinazolinyl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-2-[(4-oxo-1,4-dihydro-2-quinazolinyl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]acetamide
308298-94-4 [RN]
MFCD02333401
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3006/0126656 [DBID]
IFLab1_004150 [DBID]
ZINC00088064 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.697
    Molar Refractivity: 84.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.67
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 13.51
    ACD/KOC (pH 5.5): 224.37
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 13.51
    ACD/KOC (pH 7.4): 224.37
    Polar Surface Area: 109 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 60.4±7.0 dyne/cm
    Molar Volume: 218.3±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-014  (Modified Grain method)
    Subcooled liquid VP: 2.96E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  986.6
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16108 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.801E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -14.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5738
   Biowin2 (Non-Linear Model)     :   0.3352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3131  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2058
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6590
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.95E-009 Pa (2.96E-011 mm Hg)
  Log Koa (Koawin est  ): 15.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  760 
       Octanol/air (Koa) model:  547 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.0163 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.823 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.069E+004
      Log Koc:  4.487 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.206 (BCF = 1.607)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.263E+012  hours   (2.61E+011 days)
    Half-Life from Model Lake : 6.833E+013  hours   (2.847E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000115        1.65         1000       
   Water     38.3            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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